NPASS drugs

Drug Information

Drug ID:	NPD2646
Drug Name:	SDZ-WAG-994
Molecular Formula:	C17H25N5O4
Canonical SMILES:	CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2NC1CCCCC1)CO
Standard InCHI:	InChI=1S/C17H25N5O4/c1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10/h8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
Standard InCHIKey:	JAKAFSGZUXCHLF-LSCFUAHRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2646

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	290
0.1-0.2	17534
0.2-0.3	8987
0.3-0.4	2929
0.4-0.5	926
0.5-0.6	94
0.6-0.7	46
0.7-0.8	31
0.8-0.85	20
0.85-0.9	23
0.9-0.95	10
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9371	NPC309832
High Similarity	0.9301	NPC189068
High Similarity	0.9236	NPC219313
High Similarity	0.9231	NPC107374
High Similarity	0.9231	NPC21448
High Similarity	0.9231	NPC156461
High Similarity	0.9195	NPC239737
High Similarity	0.9167	NPC164665
High Similarity	0.9103	NPC269827
High Similarity	0.9091	NPC229974
High Similarity	0.8951	NPC317821
High Similarity	0.8951	NPC161659
High Similarity	0.8951	NPC209525
High Similarity	0.8867	NPC302778
High Similarity	0.8867	NPC212551
High Similarity	0.8859	NPC85689
High Similarity	0.8859	NPC185991
High Similarity	0.8859	NPC211025
High Similarity	0.8828	NPC314152
High Similarity	0.8808	NPC174802
High Similarity	0.88	NPC321814
High Similarity	0.88	NPC472816
High Similarity	0.8758	NPC195140
High Similarity	0.875	NPC224076
High Similarity	0.8742	NPC130586
High Similarity	0.8742	NPC164952
High Similarity	0.8693	NPC226245
High Similarity	0.8658	NPC121222
High Similarity	0.8609	NPC161224
High Similarity	0.8571	NPC316618
High Similarity	0.8571	NPC313897
High Similarity	0.8553	NPC328479
High Similarity	0.8553	NPC207633
Intermediate Similarity	0.8493	NPC129756
Intermediate Similarity	0.8477	NPC136349
Intermediate Similarity	0.8421	NPC150853
Intermediate Similarity	0.8418	NPC323091
Intermediate Similarity	0.8333	NPC313754
Intermediate Similarity	0.8333	NPC54320
Intermediate Similarity	0.8333	NPC311197
Intermediate Similarity	0.8323	NPC290959
Intermediate Similarity	0.8313	NPC325906
Intermediate Similarity	0.8288	NPC320818
Intermediate Similarity	0.8269	NPC52238
Intermediate Similarity	0.825	NPC324484
Intermediate Similarity	0.8232	NPC326529
Intermediate Similarity	0.8182	NPC319100
Intermediate Similarity	0.8182	NPC324198
Intermediate Similarity	0.8182	NPC189261
Intermediate Similarity	0.8176	NPC33996
Intermediate Similarity	0.8101	NPC93365
Intermediate Similarity	0.8098	NPC326082
Intermediate Similarity	0.807	NPC313514
Intermediate Similarity	0.7975	NPC261595
Intermediate Similarity	0.7927	NPC324033
Intermediate Similarity	0.7927	NPC321458
Intermediate Similarity	0.7895	NPC24589
Intermediate Similarity	0.7861	NPC282458
Intermediate Similarity	0.7861	NPC78941
Intermediate Similarity	0.78	NPC61198
Intermediate Similarity	0.7736	NPC321052
Intermediate Similarity	0.7733	NPC262926
Intermediate Similarity	0.7628	NPC89147
Intermediate Similarity	0.7628	NPC274384
Intermediate Similarity	0.755	NPC319221
Intermediate Similarity	0.75	NPC74306
Intermediate Similarity	0.75	NPC315642
Intermediate Similarity	0.7483	NPC324009
Intermediate Similarity	0.7468	NPC30326
Intermediate Similarity	0.7468	NPC64705
Intermediate Similarity	0.7468	NPC232408
Intermediate Similarity	0.7452	NPC251233
Intermediate Similarity	0.7452	NPC211820
Intermediate Similarity	0.7436	NPC186619
Intermediate Similarity	0.7405	NPC317746
Intermediate Similarity	0.7405	NPC177169
Intermediate Similarity	0.7342	NPC318590
Intermediate Similarity	0.7312	NPC5802
Intermediate Similarity	0.7273	NPC157821
Intermediate Similarity	0.7262	NPC14590
Intermediate Similarity	0.7258	NPC276373
Intermediate Similarity	0.7178	NPC326694
Intermediate Similarity	0.7035	NPC33382
Intermediate Similarity	0.702	NPC250178
Remote Similarity	0.6994	NPC168702
Remote Similarity	0.6994	NPC125659
Remote Similarity	0.6927	NPC160666
Remote Similarity	0.6923	NPC57279
Remote Similarity	0.6914	NPC222174
Remote Similarity	0.6903	NPC104011
Remote Similarity	0.6802	NPC321393
Remote Similarity	0.68	NPC327579
Remote Similarity	0.6795	NPC246193
Remote Similarity	0.6597	NPC476564
Remote Similarity	0.6524	NPC21461
Remote Similarity	0.6512	NPC472834
Remote Similarity	0.6509	NPC158055
Remote Similarity	0.6506	NPC217656
Remote Similarity	0.6503	NPC174114
Remote Similarity	0.6503	NPC87981
Remote Similarity	0.648	NPC103388
Remote Similarity	0.6474	NPC248007
Remote Similarity	0.6459	NPC107160
Remote Similarity	0.6376	NPC4837
Remote Similarity	0.6376	NPC312187
Remote Similarity	0.6375	NPC287876
Remote Similarity	0.6353	NPC244700
Remote Similarity	0.6312	NPC14330
Remote Similarity	0.6304	NPC164845
Remote Similarity	0.6282	NPC139776
Remote Similarity	0.6272	NPC89139
Remote Similarity	0.6265	NPC296437
Remote Similarity	0.6259	NPC18335
Remote Similarity	0.6154	NPC476528
Remote Similarity	0.6154	NPC476433
Remote Similarity	0.6131	NPC470266
Remote Similarity	0.6118	NPC474986
Remote Similarity	0.6118	NPC476522
Remote Similarity	0.6118	NPC476013
Remote Similarity	0.6105	NPC476408
Remote Similarity	0.6082	NPC476521
Remote Similarity	0.6073	NPC265111
Remote Similarity	0.6039	NPC313547
Remote Similarity	0.6032	NPC473585
Remote Similarity	0.6026	NPC68938
Remote Similarity	0.6023	NPC476520
Remote Similarity	0.6011	NPC472833
Remote Similarity	0.6	NPC109322
Remote Similarity	0.6	NPC18308
Remote Similarity	0.6	NPC472832
Remote Similarity	0.5929	NPC324815
Remote Similarity	0.5859	NPC314774
Remote Similarity	0.5859	NPC315126
Remote Similarity	0.5839	NPC5707
Remote Similarity	0.5837	NPC150447
Remote Similarity	0.5823	NPC189314
Remote Similarity	0.58	NPC476561
Remote Similarity	0.5793	NPC180462
Remote Similarity	0.5789	NPC210947
Remote Similarity	0.5778	NPC60537
Remote Similarity	0.5767	NPC180493
Remote Similarity	0.5724	NPC476099
Remote Similarity	0.5691	NPC469975
Remote Similarity	0.5682	NPC327477
Remote Similarity	0.5667	NPC473646
Remote Similarity	0.565	NPC313504
Remote Similarity	0.5607	NPC470139

Drug Structure

NPD2646 OpenBabel08211702172D 29 32 0 0 1 0 0 0 0 0999 V2000 -1.0409 3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9941 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8601 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8601 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 0.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 7 23 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 11 7 1 6 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 1 0 0 0 14 17 1 0 0 0 0 14 25 1 1 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 22 1 6 0 0 0 17 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015536
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	363.19
ALogP	-3.0315
MLogP	2.34
XLogP	0.499
HDA	9
HBD	3
Rotatable Bonds	8
TPSA	114.55
RO5 Violation	0